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Excitonic effects due to electron-hole coupling play a fundamental role inrenormalising energy levels in dye sensitised and organic solar cellsdetermining the driving force for electron extraction. We show thatfirst-principles calculations based on many-body perturbation theory within theGW-BSE approach provide a quantitative picture of interfacial excited stateenergetics in organic dye-sensitized TiO2 , delivering a general rule forevaluating relevant energy levels.To perform GW-BSE calculations in such largesystems we introduce a new scheme based on maximally localized Wannierfunctions. With this method the overall scaling of GW-BSE calculations isreduced from O(N4) to O(N3).

Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells